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Also known as: 763114-26-7, 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid, 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic acid, C16h11fn2o3, Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-, Mfcd14636678
Molecular Formula
C16H11FN2O3
Molecular Weight
298.27  g/mol
InChI Key
PAXLJNGPFJEKQX-UHFFFAOYSA-N

CAS 763114-26-7
1 2D Structure

CAS 763114-26-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
2.1.2 InChI
InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
2.1.3 InChI Key
PAXLJNGPFJEKQX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 763114-26-7

2. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic Acid

3. 2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoic Acid

4. C16h11fn2o3

5. Benzoic Acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-

6. Mfcd14636678

7. 2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

8. Schembl78452

9. Ambz0090

10. Dtxsid20647416

11. Bcp01659

12. Cs-m1900

13. Rb3259

14. Zinc82046554

15. Akos015996964

16. Am85904

17. Sb17769

18. Ss-4579

19. Ac-29313

20. Sy033510

21. Ft-0688443

22. A856104

23. 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoicacid

24. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-benzoic Acid

25. 2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)benzoic Acid

26. 2-fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic Acid

27. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 -yl)methyl]benzoic Acid

28. 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazine-1-yl)methyl]benzoic Acid

29. Not Available;2-fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic Acid

2.3 Create Date
2008-06-16
3 Chemical and Physical Properties
Molecular Weight 298.27 g/mol
Molecular Formula C16H11FN2O3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass298.07537038 g/mol
Monoisotopic Mass298.07537038 g/mol
Topological Polar Surface Area78.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity494
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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